3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
2.7501 -1.2091 1.8124 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4614 1.9907 -0.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3387 -2.9592 -0.4355 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7954 -2.2126 -0.3583 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1194 0.3752 0.8516 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4239 1.5223 -1.0610 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1812 1.0307 0.4934 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0257 -0.3034 -0.2064 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7751 -0.2033 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0657 2.0799 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6725 -0.9734 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3131 2.9276 -1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6679 2.9432 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5379 -2.3415 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5186 -0.2137 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6934 -0.8722 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7353 -3.2265 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9596 -0.1236 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9596 -0.3863 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2565 0.8091 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4122 1.3462 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3542 1.4641 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6417 -0.4447 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8503 -0.3346 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3082 -0.5949 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9002 1.6044 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9643 3.6852 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9057 2.3154 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4696 3.4453 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3373 3.7031 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2475 2.3330 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8880 3.4550 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5519 0.8674 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3435 -2.9658 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3451 -3.1480 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4377 -4.2752 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5918 1.0566 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8184 0.2174 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5663 2.2106 -1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
5 38 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[6-methyl-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C15H18N4O2/c1-7(2)9-4-11(9)10-5-13(19-18-8(10)3)12-6-16-15(21)17-14(12)20/h5-7,9,11H,4H2,1-3H3,(H2,16,17,20,21)/t9-,11+/m1/s1
4.3 InChlKey
WHRUIISQCORGKK-KOLCDFICSA-N
4.4 Canonical SMILES
CC1=NN=C(C=C1C2CC2C(C)C)C3=CNC(=O)NC3=O
4.5 lsomeric SMILES
CC1=NN=C(C=C1[C@H]2C[C@@H]2C(C)C)C3=CNC(=O)NC3=O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
